1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]

C25H26N2O — CID 90296424

IUPAC1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc(CN2CCC3(CC2)OC(c2ccccn2)c2ccccc23)cc1
InChIInChI=1S/C25H26N2O/c1-19-9-11-20(12-10-19)18-27-16-13-25(14-17-27)22-7-3-2-6-21(22)24(28-25)23-8-4-5-15-26-23/h2-12,15,24H,13-14,16-18H2,1H3
InChIKeyJMWIKSJELUQSNS-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.00
Rot. Bonds3

About 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]

1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 90296424) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID90296424
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1ccc(CN2CCC3(CC2)OC(c2ccccn2)c2ccccc23)cc1
InChIInChI=1S/C25H26N2O/c1-19-9-11-20(12-10-19)18-27-16-13-25(14-17-27)22-7-3-2-6-21(22)24(28-25)23-8-4-5-15-26-23/h2-12,15,24H,13-14,16-18H2,1H3
InChIKeyJMWIKSJELUQSNS-UHFFFAOYSA-N
XLogP5.00
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] (CID 90296424) is 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] is Cc1ccc(CN2CCC3(CC2)OC(c2ccccn2)c2ccccc23)cc1.
What is the InChIKey of 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is JMWIKSJELUQSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-19-9-11-20(12-10-19)18-27-16-13-25(14-17-27)22-7-3-2-6-21(22)24(28-25)23-8-4-5-15-26-23/h2-12,15,24H,13-14,16-18H2,1H3.
What are the key properties of 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 370.50 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methylphenyl)methyl]-1-pyridin-2-ylspiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 90296424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).